USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 269 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 261 THR OG1 : rot -152:sc= 1.13 USER MOD Set 1.2: A 263 HIS :FLIP no HD1:sc= -0.967 F(o=-2.4,f=0.16) USER MOD Set 2.1: A 254 HIS :FLIP no HD1:sc= -1.62 F(o=-3.6!,f=-1.7) USER MOD Set 2.2: A 256 GLN : amide:sc= -0.027 K(o=-1.7,f=-3.5!) USER MOD Set 3.1: A 242 GLN : amide:sc= 0.211 K(o=0.74,f=-0.18) USER MOD Set 3.2: A 244 THR OG1 : rot 117:sc= 0.528 USER MOD Single : A 240 TYR OH : rot 180:sc= 0 USER MOD Single : A 245 THR OG1 : rot 180:sc= 0.0514 USER MOD Single : A 247 GLN : amide:sc= -0.698 K(o=-0.7,f=-5.6!) USER MOD Single : A 249 GLN :FLIP amide:sc= -0.64 F(o=-2.2,f=-0.64) USER MOD Single : A 251 TYR OH : rot 180:sc= -0.378 USER MOD Single : A 255 THR OG1 : rot 52:sc= 0.047 USER MOD Single : A 257 THR OG1 : rot 180:sc= 0 USER MOD Single : A 260 SER OG : rot 47:sc= 0.0694 USER MOD ----------------------------------------------------------------- ATOM 16 N LEU A 236 10.496 4.470 1.867 1.00 15.00 N ATOM 17 CA LEU A 236 10.216 3.040 1.902 1.00 15.00 C ATOM 18 C LEU A 236 11.399 2.252 1.368 1.00 15.00 C ATOM 19 O LEU A 236 12.206 2.767 0.592 1.00 15.00 O ATOM 20 CB LEU A 236 8.980 2.672 1.054 1.00 15.00 C ATOM 21 CG LEU A 236 7.698 3.483 1.294 1.00 15.00 C ATOM 22 CD1 LEU A 236 7.381 3.563 2.772 1.00 15.00 C ATOM 23 CD2 LEU A 236 7.797 4.872 0.684 1.00 15.00 C ATOM 0 HA LEU A 236 10.024 2.788 2.945 1.00 15.00 H new ATOM 0 HB2 LEU A 236 9.250 2.770 0.003 1.00 15.00 H new ATOM 0 HB3 LEU A 236 8.752 1.620 1.228 1.00 15.00 H new ATOM 0 HG LEU A 236 6.879 2.963 0.797 1.00 15.00 H new ATOM 0 HD11 LEU A 236 6.469 4.142 2.918 1.00 15.00 H new ATOM 0 HD12 LEU A 236 7.240 2.558 3.169 1.00 15.00 H new ATOM 0 HD13 LEU A 236 8.206 4.047 3.295 1.00 15.00 H new ATOM 0 HD21 LEU A 236 6.873 5.419 0.872 1.00 15.00 H new ATOM 0 HD22 LEU A 236 8.634 5.408 1.133 1.00 15.00 H new ATOM 0 HD23 LEU A 236 7.955 4.787 -0.391 1.00 15.00 H new ATOM 35 N PRO A 237 11.497 0.982 1.772 1.00 15.00 N ATOM 36 CA PRO A 237 12.399 0.027 1.133 1.00 15.00 C ATOM 37 C PRO A 237 11.899 -0.296 -0.263 1.00 15.00 C ATOM 38 O PRO A 237 10.711 -0.170 -0.553 1.00 15.00 O ATOM 39 CB PRO A 237 12.312 -1.221 2.027 1.00 15.00 C ATOM 40 CG PRO A 237 11.658 -0.771 3.293 1.00 15.00 C ATOM 41 CD PRO A 237 10.799 0.406 2.931 1.00 15.00 C ATOM 0 HA PRO A 237 13.417 0.403 1.033 1.00 15.00 H new ATOM 0 HB2 PRO A 237 11.731 -2.007 1.545 1.00 15.00 H new ATOM 0 HB3 PRO A 237 13.303 -1.631 2.223 1.00 15.00 H new ATOM 0 HG2 PRO A 237 11.058 -1.571 3.726 1.00 15.00 H new ATOM 0 HG3 PRO A 237 12.404 -0.493 4.038 1.00 15.00 H new ATOM 0 HD2 PRO A 237 9.783 0.102 2.680 1.00 15.00 H new ATOM 0 HD3 PRO A 237 10.724 1.119 3.752 1.00 15.00 H new ATOM 49 N GLU A 238 12.803 -0.721 -1.116 1.00 15.00 N ATOM 50 CA GLU A 238 12.490 -0.888 -2.527 1.00 15.00 C ATOM 51 C GLU A 238 11.538 -2.057 -2.746 1.00 15.00 C ATOM 52 O GLU A 238 11.861 -3.208 -2.440 1.00 15.00 O ATOM 53 CB GLU A 238 13.769 -1.097 -3.339 1.00 15.00 C ATOM 54 CG GLU A 238 13.537 -1.099 -4.840 1.00 15.00 C ATOM 55 CD GLU A 238 12.988 0.220 -5.343 1.00 15.00 C ATOM 56 OE1 GLU A 238 11.750 0.381 -5.381 1.00 15.00 O ATOM 57 OE2 GLU A 238 13.788 1.101 -5.711 1.00 15.00 O1- ATOM 0 H GLU A 238 13.762 -0.959 -0.863 1.00 15.00 H new ATOM 0 HA GLU A 238 11.998 0.023 -2.868 1.00 15.00 H new ATOM 0 HB2 GLU A 238 14.481 -0.310 -3.090 1.00 15.00 H new ATOM 0 HB3 GLU A 238 14.225 -2.043 -3.048 1.00 15.00 H new ATOM 0 HG2 GLU A 238 14.476 -1.316 -5.349 1.00 15.00 H new ATOM 0 HG3 GLU A 238 12.843 -1.899 -5.096 1.00 15.00 H new ATOM 64 N GLY A 239 10.360 -1.741 -3.271 1.00 15.00 N ATOM 65 CA GLY A 239 9.363 -2.753 -3.548 1.00 15.00 C ATOM 66 C GLY A 239 7.939 -2.254 -3.347 1.00 15.00 C ATOM 67 O GLY A 239 6.986 -2.906 -3.778 1.00 15.00 O ATOM 0 H GLY A 239 10.077 -0.791 -3.511 1.00 15.00 H new ATOM 0 HA2 GLY A 239 9.480 -3.099 -4.575 1.00 15.00 H new ATOM 0 HA3 GLY A 239 9.536 -3.613 -2.901 1.00 15.00 H new ATOM 71 N TYR A 240 7.782 -1.102 -2.698 1.00 15.00 N ATOM 72 CA TYR A 240 6.451 -0.572 -2.393 1.00 15.00 C ATOM 73 C TYR A 240 6.105 0.586 -3.316 1.00 15.00 C ATOM 74 O TYR A 240 6.941 1.451 -3.577 1.00 15.00 O ATOM 75 CB TYR A 240 6.383 -0.058 -0.946 1.00 15.00 C ATOM 76 CG TYR A 240 6.881 -1.035 0.085 1.00 15.00 C ATOM 77 CD1 TYR A 240 8.176 -0.956 0.565 1.00 15.00 C ATOM 78 CD2 TYR A 240 6.065 -2.040 0.566 1.00 15.00 C ATOM 79 CE1 TYR A 240 8.651 -1.858 1.491 1.00 15.00 C ATOM 80 CE2 TYR A 240 6.526 -2.947 1.500 1.00 15.00 C ATOM 81 CZ TYR A 240 7.824 -2.855 1.958 1.00 15.00 C ATOM 82 OH TYR A 240 8.292 -3.765 2.881 1.00 15.00 O ATOM 0 H TYR A 240 8.554 -0.519 -2.374 1.00 15.00 H new ATOM 0 HA TYR A 240 5.743 -1.388 -2.533 1.00 15.00 H new ATOM 0 HB2 TYR A 240 6.967 0.859 -0.871 1.00 15.00 H new ATOM 0 HB3 TYR A 240 5.350 0.202 -0.714 1.00 15.00 H new ATOM 0 HD1 TYR A 240 8.827 -0.172 0.207 1.00 15.00 H new ATOM 0 HD2 TYR A 240 5.050 -2.118 0.206 1.00 15.00 H new ATOM 0 HE1 TYR A 240 9.667 -1.784 1.849 1.00 15.00 H new ATOM 0 HE2 TYR A 240 5.874 -3.724 1.870 1.00 15.00 H new ATOM 0 HH TYR A 240 7.580 -4.400 3.105 1.00 15.00 H new ATOM 92 N GLU A 241 4.871 0.613 -3.780 1.00 15.00 N ATOM 93 CA GLU A 241 4.365 1.768 -4.494 1.00 15.00 C ATOM 94 C GLU A 241 3.402 2.538 -3.599 1.00 15.00 C ATOM 95 O GLU A 241 2.577 1.944 -2.896 1.00 15.00 O ATOM 96 CB GLU A 241 3.677 1.356 -5.801 1.00 15.00 C ATOM 97 CG GLU A 241 2.498 0.410 -5.629 1.00 15.00 C ATOM 98 CD GLU A 241 1.810 0.118 -6.945 1.00 15.00 C ATOM 99 OE1 GLU A 241 0.822 0.807 -7.270 1.00 15.00 O ATOM 100 OE2 GLU A 241 2.269 -0.787 -7.674 1.00 15.00 O1- ATOM 0 H GLU A 241 4.202 -0.150 -3.676 1.00 15.00 H new ATOM 0 HA GLU A 241 5.205 2.411 -4.756 1.00 15.00 H new ATOM 0 HB2 GLU A 241 3.333 2.254 -6.313 1.00 15.00 H new ATOM 0 HB3 GLU A 241 4.414 0.882 -6.450 1.00 15.00 H new ATOM 0 HG2 GLU A 241 2.844 -0.524 -5.186 1.00 15.00 H new ATOM 0 HG3 GLU A 241 1.781 0.847 -4.934 1.00 15.00 H new ATOM 107 N GLN A 242 3.507 3.857 -3.624 1.00 15.00 N ATOM 108 CA GLN A 242 2.622 4.700 -2.841 1.00 15.00 C ATOM 109 C GLN A 242 1.408 5.028 -3.682 1.00 15.00 C ATOM 110 O GLN A 242 1.481 5.820 -4.620 1.00 15.00 O ATOM 111 CB GLN A 242 3.348 5.976 -2.386 1.00 15.00 C ATOM 112 CG GLN A 242 2.592 6.815 -1.353 1.00 15.00 C ATOM 113 CD GLN A 242 1.549 7.742 -1.959 1.00 15.00 C ATOM 114 OE1 GLN A 242 1.857 8.867 -2.344 1.00 15.00 O ATOM 115 NE2 GLN A 242 0.306 7.292 -2.017 1.00 15.00 N ATOM 0 H GLN A 242 4.196 4.365 -4.178 1.00 15.00 H new ATOM 0 HA GLN A 242 2.307 4.174 -1.940 1.00 15.00 H new ATOM 0 HB2 GLN A 242 4.315 5.697 -1.968 1.00 15.00 H new ATOM 0 HB3 GLN A 242 3.546 6.595 -3.261 1.00 15.00 H new ATOM 0 HG2 GLN A 242 2.103 6.147 -0.644 1.00 15.00 H new ATOM 0 HG3 GLN A 242 3.309 7.410 -0.787 1.00 15.00 H new ATOM 0 HE21 GLN A 242 0.088 6.352 -1.688 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -0.434 7.886 -2.391 1.00 15.00 H new ATOM 124 N ARG A 243 0.303 4.380 -3.372 1.00 15.00 N ATOM 125 CA ARG A 243 -0.895 4.524 -4.168 1.00 15.00 C ATOM 126 C ARG A 243 -1.964 5.312 -3.428 1.00 15.00 C ATOM 127 O ARG A 243 -2.280 5.026 -2.273 1.00 15.00 O ATOM 128 CB ARG A 243 -1.425 3.150 -4.559 1.00 15.00 C ATOM 129 CG ARG A 243 -2.697 3.224 -5.369 1.00 15.00 C ATOM 130 CD ARG A 243 -2.943 1.949 -6.140 1.00 15.00 C ATOM 131 NE ARG A 243 -3.999 2.127 -7.132 1.00 15.00 N ATOM 132 CZ ARG A 243 -3.803 2.120 -8.445 1.00 15.00 C ATOM 133 NH1 ARG A 243 -2.591 1.937 -8.937 1.00 15.00 N1+ ATOM 134 NH2 ARG A 243 -4.826 2.273 -9.269 1.00 15.00 N ATOM 0 H ARG A 243 0.212 3.750 -2.575 1.00 15.00 H new ATOM 0 HA ARG A 243 -0.639 5.081 -5.069 1.00 15.00 H new ATOM 0 HB2 ARG A 243 -0.664 2.622 -5.133 1.00 15.00 H new ATOM 0 HB3 ARG A 243 -1.607 2.565 -3.657 1.00 15.00 H new ATOM 0 HG2 ARG A 243 -3.540 3.417 -4.706 1.00 15.00 H new ATOM 0 HG3 ARG A 243 -2.639 4.063 -6.062 1.00 15.00 H new ATOM 0 HD2 ARG A 243 -2.024 1.638 -6.636 1.00 15.00 H new ATOM 0 HD3 ARG A 243 -3.219 1.151 -5.450 1.00 15.00 H new ATOM 0 HE ARG A 243 -4.951 2.266 -6.794 1.00 15.00 H new ATOM 0 HH11 ARG A 243 -1.800 1.800 -8.307 1.00 15.00 H new ATOM 0 HH12 ARG A 243 -2.446 1.932 -9.947 1.00 15.00 H new ATOM 0 HH21 ARG A 243 -5.767 2.397 -8.896 1.00 15.00 H new ATOM 0 HH22 ARG A 243 -4.674 2.267 -10.278 1.00 15.00 H new ATOM 148 N THR A 244 -2.517 6.300 -4.111 1.00 15.00 N ATOM 149 CA THR A 244 -3.585 7.112 -3.566 1.00 15.00 C ATOM 150 C THR A 244 -4.868 6.914 -4.379 1.00 15.00 C ATOM 151 O THR A 244 -4.866 7.052 -5.602 1.00 15.00 O ATOM 152 CB THR A 244 -3.198 8.606 -3.570 1.00 15.00 C ATOM 153 OG1 THR A 244 -1.941 8.789 -2.897 1.00 15.00 O ATOM 154 CG2 THR A 244 -4.266 9.449 -2.888 1.00 15.00 C ATOM 0 H THR A 244 -2.237 6.559 -5.057 1.00 15.00 H new ATOM 0 HA THR A 244 -3.756 6.797 -2.536 1.00 15.00 H new ATOM 0 HB THR A 244 -3.110 8.930 -4.607 1.00 15.00 H new ATOM 0 HG1 THR A 244 -1.279 9.137 -3.530 1.00 15.00 H new ATOM 0 HG21 THR A 244 -3.968 10.497 -2.905 1.00 15.00 H new ATOM 0 HG22 THR A 244 -5.213 9.333 -3.415 1.00 15.00 H new ATOM 0 HG23 THR A 244 -4.383 9.122 -1.855 1.00 15.00 H new ATOM 162 N THR A 245 -5.939 6.560 -3.689 1.00 15.00 N ATOM 163 CA THR A 245 -7.249 6.397 -4.306 1.00 15.00 C ATOM 164 C THR A 245 -8.153 7.561 -3.928 1.00 15.00 C ATOM 165 O THR A 245 -7.962 8.176 -2.877 1.00 15.00 O ATOM 166 CB THR A 245 -7.925 5.060 -3.907 1.00 15.00 C ATOM 167 OG1 THR A 245 -9.315 5.075 -4.259 1.00 15.00 O ATOM 168 CG2 THR A 245 -7.782 4.794 -2.419 1.00 15.00 C ATOM 0 H THR A 245 -5.927 6.377 -2.686 1.00 15.00 H new ATOM 0 HA THR A 245 -7.097 6.380 -5.385 1.00 15.00 H new ATOM 0 HB THR A 245 -7.422 4.262 -4.453 1.00 15.00 H new ATOM 0 HG1 THR A 245 -9.727 4.224 -4.002 1.00 15.00 H new ATOM 0 HG21 THR A 245 -8.266 3.850 -2.170 1.00 15.00 H new ATOM 0 HG22 THR A 245 -6.725 4.740 -2.159 1.00 15.00 H new ATOM 0 HG23 THR A 245 -8.252 5.602 -1.858 1.00 15.00 H new ATOM 176 N VAL A 246 -9.092 7.892 -4.818 1.00 15.00 N ATOM 177 CA VAL A 246 -10.104 8.930 -4.567 1.00 15.00 C ATOM 178 C VAL A 246 -10.730 8.783 -3.171 1.00 15.00 C ATOM 179 O VAL A 246 -11.247 9.747 -2.602 1.00 15.00 O ATOM 180 CB VAL A 246 -11.224 8.881 -5.634 1.00 15.00 C ATOM 181 CG1 VAL A 246 -12.224 10.009 -5.433 1.00 15.00 C ATOM 182 CG2 VAL A 246 -10.634 8.939 -7.033 1.00 15.00 C ATOM 0 H VAL A 246 -9.175 7.450 -5.734 1.00 15.00 H new ATOM 0 HA VAL A 246 -9.593 9.891 -4.623 1.00 15.00 H new ATOM 0 HB VAL A 246 -11.754 7.935 -5.518 1.00 15.00 H new ATOM 0 HG11 VAL A 246 -12.999 9.949 -6.197 1.00 15.00 H new ATOM 0 HG12 VAL A 246 -12.679 9.920 -4.447 1.00 15.00 H new ATOM 0 HG13 VAL A 246 -11.711 10.968 -5.511 1.00 15.00 H new ATOM 0 HG21 VAL A 246 -11.438 8.903 -7.769 1.00 15.00 H new ATOM 0 HG22 VAL A 246 -10.073 9.866 -7.153 1.00 15.00 H new ATOM 0 HG23 VAL A 246 -9.968 8.090 -7.182 1.00 15.00 H new ATOM 192 N GLN A 247 -10.664 7.567 -2.632 1.00 15.00 N ATOM 193 CA GLN A 247 -11.073 7.270 -1.259 1.00 15.00 C ATOM 194 C GLN A 247 -10.419 8.234 -0.254 1.00 15.00 C ATOM 195 O GLN A 247 -10.911 8.418 0.862 1.00 15.00 O ATOM 196 CB GLN A 247 -10.685 5.818 -0.940 1.00 15.00 C ATOM 197 CG GLN A 247 -11.012 5.337 0.464 1.00 15.00 C ATOM 198 CD GLN A 247 -12.503 5.240 0.730 1.00 15.00 C ATOM 199 OE1 GLN A 247 -13.299 6.015 0.200 1.00 15.00 O ATOM 200 NE2 GLN A 247 -12.891 4.268 1.540 1.00 15.00 N ATOM 0 H GLN A 247 -10.322 6.752 -3.141 1.00 15.00 H new ATOM 0 HA GLN A 247 -12.152 7.400 -1.172 1.00 15.00 H new ATOM 0 HB2 GLN A 247 -11.186 5.163 -1.653 1.00 15.00 H new ATOM 0 HB3 GLN A 247 -9.613 5.705 -1.102 1.00 15.00 H new ATOM 0 HG2 GLN A 247 -10.557 4.359 0.621 1.00 15.00 H new ATOM 0 HG3 GLN A 247 -10.564 6.017 1.188 1.00 15.00 H new ATOM 0 HE21 GLN A 247 -12.199 3.647 1.959 1.00 15.00 H new ATOM 0 HE22 GLN A 247 -13.882 4.140 1.745 1.00 15.00 H new ATOM 209 N GLY A 248 -9.293 8.823 -0.645 1.00 15.00 N ATOM 210 CA GLY A 248 -8.622 9.795 0.195 1.00 15.00 C ATOM 211 C GLY A 248 -7.506 9.177 1.008 1.00 15.00 C ATOM 212 O GLY A 248 -6.673 9.883 1.575 1.00 15.00 O ATOM 0 H GLY A 248 -8.831 8.641 -1.536 1.00 15.00 H new ATOM 0 HA2 GLY A 248 -8.216 10.592 -0.428 1.00 15.00 H new ATOM 0 HA3 GLY A 248 -9.347 10.254 0.867 1.00 15.00 H new ATOM 216 N GLN A 249 -7.481 7.855 1.050 1.00 15.00 N ATOM 217 CA GLN A 249 -6.516 7.138 1.865 1.00 15.00 C ATOM 218 C GLN A 249 -5.445 6.500 0.990 1.00 15.00 C ATOM 219 O GLN A 249 -5.734 6.003 -0.104 1.00 15.00 O ATOM 220 CB GLN A 249 -7.220 6.051 2.676 1.00 15.00 C ATOM 221 CG GLN A 249 -8.453 6.524 3.409 1.00 15.00 C ATOM 222 CD GLN A 249 -9.109 5.439 4.246 1.00 15.00 C ATOM 223 OE1 GLN A 249 -10.055 4.724 3.652 1.00 15.00 O flip ATOM 224 NE2 GLN A 249 -8.776 5.248 5.416 1.00 15.00 N flip ATOM 0 H GLN A 249 -8.120 7.256 0.527 1.00 15.00 H new ATOM 0 HA GLN A 249 -6.044 7.850 2.542 1.00 15.00 H new ATOM 0 HB2 GLN A 249 -7.499 5.238 2.006 1.00 15.00 H new ATOM 0 HB3 GLN A 249 -6.516 5.641 3.400 1.00 15.00 H new ATOM 0 HG2 GLN A 249 -8.184 7.359 4.056 1.00 15.00 H new ATOM 0 HG3 GLN A 249 -9.175 6.901 2.685 1.00 15.00 H new ATOM 0 HE21 GLN A 249 -8.044 5.819 5.838 1.00 15.00 H new ATOM 0 HE22 GLN A 249 -9.233 4.519 5.964 1.00 15.00 H new ATOM 233 N VAL A 250 -4.218 6.508 1.476 1.00 15.00 N ATOM 234 CA VAL A 250 -3.121 5.863 0.780 1.00 15.00 C ATOM 235 C VAL A 250 -2.956 4.423 1.263 1.00 15.00 C ATOM 236 O VAL A 250 -3.060 4.146 2.457 1.00 15.00 O ATOM 237 CB VAL A 250 -1.796 6.638 0.973 1.00 15.00 C ATOM 238 CG1 VAL A 250 -1.906 8.033 0.376 1.00 15.00 C ATOM 239 CG2 VAL A 250 -1.413 6.719 2.445 1.00 15.00 C ATOM 0 H VAL A 250 -3.955 6.956 2.354 1.00 15.00 H new ATOM 0 HA VAL A 250 -3.361 5.859 -0.283 1.00 15.00 H new ATOM 0 HB VAL A 250 -1.009 6.093 0.451 1.00 15.00 H new ATOM 0 HG11 VAL A 250 -0.966 8.566 0.520 1.00 15.00 H new ATOM 0 HG12 VAL A 250 -2.120 7.957 -0.690 1.00 15.00 H new ATOM 0 HG13 VAL A 250 -2.711 8.578 0.870 1.00 15.00 H new ATOM 0 HG21 VAL A 250 -0.478 7.269 2.548 1.00 15.00 H new ATOM 0 HG22 VAL A 250 -2.199 7.233 2.998 1.00 15.00 H new ATOM 0 HG23 VAL A 250 -1.287 5.713 2.844 1.00 15.00 H new ATOM 249 N TYR A 251 -2.734 3.505 0.334 1.00 15.00 N ATOM 250 CA TYR A 251 -2.506 2.112 0.691 1.00 15.00 C ATOM 251 C TYR A 251 -1.222 1.607 0.038 1.00 15.00 C ATOM 252 O TYR A 251 -1.025 1.749 -1.170 1.00 15.00 O ATOM 253 CB TYR A 251 -3.736 1.231 0.355 1.00 15.00 C ATOM 254 CG TYR A 251 -4.218 1.247 -1.093 1.00 15.00 C ATOM 255 CD1 TYR A 251 -3.895 0.213 -1.962 1.00 15.00 C ATOM 256 CD2 TYR A 251 -5.020 2.273 -1.584 1.00 15.00 C ATOM 257 CE1 TYR A 251 -4.339 0.193 -3.259 1.00 15.00 C ATOM 258 CE2 TYR A 251 -5.469 2.257 -2.892 1.00 15.00 C ATOM 259 CZ TYR A 251 -5.126 1.213 -3.723 1.00 15.00 C ATOM 260 OH TYR A 251 -5.561 1.202 -5.030 1.00 15.00 O ATOM 0 H TYR A 251 -2.707 3.697 -0.667 1.00 15.00 H new ATOM 0 HA TYR A 251 -2.374 2.042 1.771 1.00 15.00 H new ATOM 0 HB2 TYR A 251 -3.500 0.201 0.623 1.00 15.00 H new ATOM 0 HB3 TYR A 251 -4.563 1.545 0.992 1.00 15.00 H new ATOM 0 HD1 TYR A 251 -3.277 -0.598 -1.606 1.00 15.00 H new ATOM 0 HD2 TYR A 251 -5.295 3.092 -0.936 1.00 15.00 H new ATOM 0 HE1 TYR A 251 -4.069 -0.624 -3.912 1.00 15.00 H new ATOM 0 HE2 TYR A 251 -6.088 3.062 -3.261 1.00 15.00 H new ATOM 0 HH TYR A 251 -6.110 1.996 -5.199 1.00 15.00 H new ATOM 270 N PHE A 252 -0.350 1.024 0.856 1.00 15.00 N ATOM 271 CA PHE A 252 0.992 0.648 0.425 1.00 15.00 C ATOM 272 C PHE A 252 1.024 -0.751 -0.134 1.00 15.00 C ATOM 273 O PHE A 252 0.843 -1.729 0.597 1.00 15.00 O ATOM 274 CB PHE A 252 1.978 0.736 1.587 1.00 15.00 C ATOM 275 CG PHE A 252 2.375 2.148 1.918 1.00 15.00 C ATOM 276 CD1 PHE A 252 2.310 2.623 3.224 1.00 15.00 C ATOM 277 CD2 PHE A 252 2.789 3.013 0.918 1.00 15.00 C ATOM 278 CE1 PHE A 252 2.654 3.929 3.517 1.00 15.00 C ATOM 279 CE2 PHE A 252 3.137 4.318 1.211 1.00 15.00 C ATOM 280 CZ PHE A 252 3.069 4.775 2.511 1.00 15.00 C ATOM 0 H PHE A 252 -0.552 0.800 1.830 1.00 15.00 H new ATOM 0 HA PHE A 252 1.281 1.348 -0.359 1.00 15.00 H new ATOM 0 HB2 PHE A 252 1.534 0.274 2.468 1.00 15.00 H new ATOM 0 HB3 PHE A 252 2.871 0.162 1.342 1.00 15.00 H new ATOM 0 HD1 PHE A 252 1.987 1.964 4.017 1.00 15.00 H new ATOM 0 HD2 PHE A 252 2.840 2.663 -0.103 1.00 15.00 H new ATOM 0 HE1 PHE A 252 2.598 4.287 4.534 1.00 15.00 H new ATOM 0 HE2 PHE A 252 3.462 4.980 0.422 1.00 15.00 H new ATOM 0 HZ PHE A 252 3.341 5.795 2.740 1.00 15.00 H new ATOM 290 N LEU A 253 1.248 -0.846 -1.434 1.00 15.00 N ATOM 291 CA LEU A 253 1.313 -2.135 -2.088 1.00 15.00 C ATOM 292 C LEU A 253 2.705 -2.534 -2.523 1.00 15.00 C ATOM 293 O LEU A 253 3.462 -1.769 -3.120 1.00 15.00 O ATOM 294 CB LEU A 253 0.302 -2.258 -3.235 1.00 15.00 C ATOM 295 CG LEU A 253 -1.053 -2.825 -2.810 1.00 15.00 C ATOM 296 CD1 LEU A 253 -1.039 -4.326 -3.011 1.00 15.00 C ATOM 297 CD2 LEU A 253 -1.336 -2.481 -1.361 1.00 15.00 C ATOM 0 H LEU A 253 1.387 -0.047 -2.053 1.00 15.00 H new ATOM 0 HA LEU A 253 1.028 -2.854 -1.320 1.00 15.00 H new ATOM 0 HB2 LEU A 253 0.150 -1.274 -3.679 1.00 15.00 H new ATOM 0 HB3 LEU A 253 0.724 -2.896 -4.011 1.00 15.00 H new ATOM 0 HG LEU A 253 -1.844 -2.386 -3.418 1.00 15.00 H new ATOM 0 HD11 LEU A 253 -2.001 -4.742 -2.711 1.00 15.00 H new ATOM 0 HD12 LEU A 253 -0.858 -4.551 -4.062 1.00 15.00 H new ATOM 0 HD13 LEU A 253 -0.248 -4.767 -2.405 1.00 15.00 H new ATOM 0 HD21 LEU A 253 -2.304 -2.891 -1.072 1.00 15.00 H new ATOM 0 HD22 LEU A 253 -0.558 -2.907 -0.727 1.00 15.00 H new ATOM 0 HD23 LEU A 253 -1.350 -1.398 -1.240 1.00 15.00 H new ATOM 309 N HIS A 254 2.995 -3.776 -2.203 1.00 15.00 N ATOM 310 CA HIS A 254 4.238 -4.437 -2.539 1.00 15.00 C ATOM 311 C HIS A 254 3.903 -5.848 -2.926 1.00 15.00 C ATOM 312 O HIS A 254 3.686 -6.689 -2.048 1.00 15.00 O ATOM 313 CB HIS A 254 5.196 -4.457 -1.333 1.00 15.00 C ATOM 314 CG HIS A 254 6.328 -5.455 -1.418 1.00 15.00 C ATOM 315 ND1 HIS A 254 7.543 -5.376 -2.005 1.00 15.00 N flip ATOM 316 CD2 HIS A 254 6.277 -6.707 -0.829 1.00 15.00 C flip ATOM 317 CE1 HIS A 254 8.197 -6.563 -1.770 1.00 15.00 C flip ATOM 318 NE2 HIS A 254 7.408 -7.351 -1.061 1.00 15.00 N flip ATOM 0 H HIS A 254 2.351 -4.374 -1.685 1.00 15.00 H new ATOM 0 HA HIS A 254 4.732 -3.904 -3.352 1.00 15.00 H new ATOM 0 HB2 HIS A 254 5.621 -3.461 -1.212 1.00 15.00 H new ATOM 0 HB3 HIS A 254 4.616 -4.667 -0.434 1.00 15.00 H new ATOM 0 HD2 HIS A 254 5.442 -7.097 -0.267 1.00 15.00 H new ATOM 0 HE1 HIS A 254 9.192 -6.810 -2.109 1.00 15.00 H new ATOM 0 HE2 HIS A 254 7.633 -8.295 -0.746 1.00 15.00 H new ATOM 327 N THR A 255 3.789 -6.141 -4.197 1.00 15.00 N ATOM 328 CA THR A 255 3.467 -7.501 -4.508 1.00 15.00 C ATOM 329 C THR A 255 4.713 -8.291 -4.850 1.00 15.00 C ATOM 330 O THR A 255 5.156 -8.361 -5.997 1.00 15.00 O ATOM 331 CB THR A 255 2.456 -7.572 -5.667 1.00 15.00 C ATOM 332 OG1 THR A 255 2.835 -6.648 -6.695 1.00 15.00 O ATOM 333 CG2 THR A 255 1.052 -7.251 -5.177 1.00 15.00 C ATOM 0 H THR A 255 3.906 -5.502 -4.983 1.00 15.00 H new ATOM 0 HA THR A 255 3.012 -7.945 -3.623 1.00 15.00 H new ATOM 0 HB THR A 255 2.458 -8.585 -6.069 1.00 15.00 H new ATOM 0 HG1 THR A 255 3.775 -6.791 -6.933 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.354 -7.307 -6.012 1.00 15.00 H new ATOM 0 HG22 THR A 255 0.761 -7.970 -4.411 1.00 15.00 H new ATOM 0 HG23 THR A 255 1.035 -6.246 -4.756 1.00 15.00 H new ATOM 341 N GLN A 256 5.299 -8.821 -3.796 1.00 15.00 N ATOM 342 CA GLN A 256 6.022 -10.070 -3.806 1.00 15.00 C ATOM 343 C GLN A 256 5.100 -11.114 -3.217 1.00 15.00 C ATOM 344 O GLN A 256 4.852 -12.177 -3.777 1.00 15.00 O ATOM 345 CB GLN A 256 7.298 -9.969 -2.974 1.00 15.00 C ATOM 346 CG GLN A 256 8.014 -11.292 -2.809 1.00 15.00 C ATOM 347 CD GLN A 256 9.083 -11.252 -1.739 1.00 15.00 C ATOM 348 OE1 GLN A 256 8.985 -10.496 -0.770 1.00 15.00 O ATOM 349 NE2 GLN A 256 10.100 -12.076 -1.901 1.00 15.00 N ATOM 0 H GLN A 256 5.283 -8.376 -2.878 1.00 15.00 H new ATOM 0 HA GLN A 256 6.319 -10.330 -4.822 1.00 15.00 H new ATOM 0 HB2 GLN A 256 7.974 -9.255 -3.444 1.00 15.00 H new ATOM 0 HB3 GLN A 256 7.050 -9.573 -1.989 1.00 15.00 H new ATOM 0 HG2 GLN A 256 7.287 -12.065 -2.560 1.00 15.00 H new ATOM 0 HG3 GLN A 256 8.468 -11.575 -3.759 1.00 15.00 H new ATOM 0 HE21 GLN A 256 10.139 -12.684 -2.719 1.00 15.00 H new ATOM 0 HE22 GLN A 256 10.848 -12.106 -1.208 1.00 15.00 H new ATOM 358 N THR A 257 4.613 -10.751 -2.033 1.00 15.00 N ATOM 359 CA THR A 257 3.785 -11.599 -1.214 1.00 15.00 C ATOM 360 C THR A 257 2.439 -10.976 -0.978 1.00 15.00 C ATOM 361 O THR A 257 1.735 -11.245 -0.002 1.00 15.00 O ATOM 362 CB THR A 257 4.439 -11.809 0.123 1.00 15.00 C ATOM 363 OG1 THR A 257 4.769 -10.530 0.692 1.00 15.00 O ATOM 364 CG2 THR A 257 5.698 -12.653 0.013 1.00 15.00 C ATOM 0 H THR A 257 4.793 -9.837 -1.617 1.00 15.00 H new ATOM 0 HA THR A 257 3.660 -12.546 -1.738 1.00 15.00 H new ATOM 0 HB THR A 257 3.736 -12.344 0.762 1.00 15.00 H new ATOM 0 HG1 THR A 257 5.194 -10.660 1.565 1.00 15.00 H new ATOM 0 HG21 THR A 257 6.138 -12.780 1.002 1.00 15.00 H new ATOM 0 HG22 THR A 257 5.446 -13.630 -0.400 1.00 15.00 H new ATOM 0 HG23 THR A 257 6.413 -12.156 -0.642 1.00 15.00 H new ATOM 372 N GLY A 258 2.111 -10.199 -1.933 1.00 15.00 N ATOM 373 CA GLY A 258 0.902 -9.397 -1.932 1.00 15.00 C ATOM 374 C GLY A 258 0.723 -8.562 -0.672 1.00 15.00 C ATOM 375 O GLY A 258 -0.102 -8.894 0.180 1.00 15.00 O ATOM 0 H GLY A 258 2.677 -10.082 -2.774 1.00 15.00 H new ATOM 0 HA2 GLY A 258 0.915 -8.735 -2.797 1.00 15.00 H new ATOM 0 HA3 GLY A 258 0.040 -10.054 -2.047 1.00 15.00 H new ATOM 379 N VAL A 259 1.485 -7.476 -0.541 1.00 15.00 N ATOM 380 CA VAL A 259 1.292 -6.569 0.590 1.00 15.00 C ATOM 381 C VAL A 259 0.291 -5.503 0.261 1.00 15.00 C ATOM 382 O VAL A 259 0.547 -4.631 -0.559 1.00 15.00 O ATOM 383 CB VAL A 259 2.587 -5.894 1.103 1.00 15.00 C ATOM 384 CG1 VAL A 259 2.262 -4.806 2.118 1.00 15.00 C ATOM 385 CG2 VAL A 259 3.444 -6.947 1.747 1.00 15.00 C ATOM 0 H VAL A 259 2.226 -7.207 -1.188 1.00 15.00 H new ATOM 0 HA VAL A 259 0.927 -7.209 1.393 1.00 15.00 H new ATOM 0 HB VAL A 259 3.112 -5.432 0.267 1.00 15.00 H new ATOM 0 HG11 VAL A 259 3.186 -4.345 2.466 1.00 15.00 H new ATOM 0 HG12 VAL A 259 1.632 -4.049 1.651 1.00 15.00 H new ATOM 0 HG13 VAL A 259 1.735 -5.245 2.965 1.00 15.00 H new ATOM 0 HG21 VAL A 259 4.363 -6.492 2.116 1.00 15.00 H new ATOM 0 HG22 VAL A 259 2.903 -7.398 2.579 1.00 15.00 H new ATOM 0 HG23 VAL A 259 3.688 -7.716 1.014 1.00 15.00 H new ATOM 395 N SER A 260 -0.837 -5.605 0.919 1.00 15.00 N ATOM 396 CA SER A 260 -1.892 -4.604 0.831 1.00 15.00 C ATOM 397 C SER A 260 -2.226 -4.119 2.228 1.00 15.00 C ATOM 398 O SER A 260 -2.891 -4.818 2.993 1.00 15.00 O ATOM 399 CB SER A 260 -3.148 -5.144 0.121 1.00 15.00 C ATOM 400 OG SER A 260 -3.485 -6.445 0.583 1.00 15.00 O ATOM 0 H SER A 260 -1.058 -6.386 1.536 1.00 15.00 H new ATOM 0 HA SER A 260 -1.531 -3.772 0.227 1.00 15.00 H new ATOM 0 HB2 SER A 260 -3.985 -4.467 0.293 1.00 15.00 H new ATOM 0 HB3 SER A 260 -2.976 -5.171 -0.955 1.00 15.00 H new ATOM 0 HG SER A 260 -3.464 -6.460 1.563 1.00 15.00 H new ATOM 406 N THR A 261 -1.724 -2.945 2.575 1.00 15.00 N ATOM 407 CA THR A 261 -1.797 -2.487 3.956 1.00 15.00 C ATOM 408 C THR A 261 -1.868 -0.963 4.065 1.00 15.00 C ATOM 409 O THR A 261 -1.378 -0.241 3.193 1.00 15.00 O ATOM 410 CB THR A 261 -0.605 -3.014 4.783 1.00 15.00 C ATOM 411 OG1 THR A 261 -0.793 -2.698 6.166 1.00 15.00 O ATOM 412 CG2 THR A 261 0.711 -2.417 4.302 1.00 15.00 C ATOM 0 H THR A 261 -1.267 -2.299 1.931 1.00 15.00 H new ATOM 0 HA THR A 261 -2.723 -2.893 4.363 1.00 15.00 H new ATOM 0 HB THR A 261 -0.560 -4.095 4.653 1.00 15.00 H new ATOM 0 HG1 THR A 261 0.080 -2.614 6.604 1.00 15.00 H new ATOM 0 HG21 THR A 261 1.530 -2.809 4.905 1.00 15.00 H new ATOM 0 HG22 THR A 261 0.871 -2.683 3.257 1.00 15.00 H new ATOM 0 HG23 THR A 261 0.675 -1.332 4.399 1.00 15.00 H new ATOM 420 N TRP A 262 -2.523 -0.488 5.123 1.00 15.00 N ATOM 421 CA TRP A 262 -2.568 0.938 5.425 1.00 15.00 C ATOM 422 C TRP A 262 -1.222 1.429 5.948 1.00 15.00 C ATOM 423 O TRP A 262 -0.807 2.551 5.662 1.00 15.00 O ATOM 424 CB TRP A 262 -3.617 1.251 6.495 1.00 15.00 C ATOM 425 CG TRP A 262 -5.042 1.060 6.080 1.00 15.00 C ATOM 426 CD1 TRP A 262 -5.939 0.181 6.619 1.00 15.00 C ATOM 427 CD2 TRP A 262 -5.745 1.766 5.054 1.00 15.00 C ATOM 428 NE1 TRP A 262 -7.156 0.321 6.016 1.00 15.00 N ATOM 429 CE2 TRP A 262 -7.060 1.278 5.048 1.00 15.00 C ATOM 430 CE3 TRP A 262 -5.398 2.767 4.142 1.00 15.00 C ATOM 431 CZ2 TRP A 262 -8.018 1.755 4.178 1.00 15.00 C ATOM 432 CZ3 TRP A 262 -6.371 3.227 3.271 1.00 15.00 C ATOM 433 CH2 TRP A 262 -7.664 2.713 3.307 1.00 15.00 C ATOM 0 H TRP A 262 -3.031 -1.074 5.786 1.00 15.00 H new ATOM 0 HA TRP A 262 -2.823 1.442 4.493 1.00 15.00 H new ATOM 0 HB2 TRP A 262 -3.423 0.621 7.363 1.00 15.00 H new ATOM 0 HB3 TRP A 262 -3.486 2.285 6.815 1.00 15.00 H new ATOM 0 HD1 TRP A 262 -5.717 -0.523 7.408 1.00 15.00 H new ATOM 0 HE1 TRP A 262 -7.999 -0.204 6.251 1.00 15.00 H new ATOM 0 HE3 TRP A 262 -4.397 3.171 4.117 1.00 15.00 H new ATOM 0 HZ2 TRP A 262 -9.026 1.368 4.197 1.00 15.00 H new ATOM 0 HZ3 TRP A 262 -6.123 3.995 2.554 1.00 15.00 H new ATOM 0 HH2 TRP A 262 -8.401 3.095 2.616 1.00 15.00 H new ATOM 444 N HIS A 263 -0.568 0.598 6.758 1.00 15.00 N ATOM 445 CA HIS A 263 0.621 1.025 7.488 1.00 15.00 C ATOM 446 C HIS A 263 1.832 1.125 6.574 1.00 15.00 C ATOM 447 O HIS A 263 2.081 0.244 5.749 1.00 15.00 O ATOM 448 CB HIS A 263 0.921 0.079 8.674 1.00 15.00 C ATOM 449 CG HIS A 263 1.816 -1.091 8.363 1.00 15.00 C ATOM 450 ND1 HIS A 263 1.532 -2.338 7.916 1.00 15.00 N flip ATOM 451 CD2 HIS A 263 3.189 -1.050 8.518 1.00 15.00 C flip ATOM 452 CE1 HIS A 263 2.719 -3.016 7.811 1.00 15.00 C flip ATOM 453 NE2 HIS A 263 3.703 -2.220 8.177 1.00 15.00 N flip ATOM 0 H HIS A 263 -0.841 -0.371 6.924 1.00 15.00 H new ATOM 0 HA HIS A 263 0.413 2.019 7.884 1.00 15.00 H new ATOM 0 HB2 HIS A 263 1.379 0.662 9.473 1.00 15.00 H new ATOM 0 HB3 HIS A 263 -0.025 -0.302 9.059 1.00 15.00 H new ATOM 0 HD2 HIS A 263 3.753 -0.196 8.863 1.00 15.00 H new ATOM 0 HE1 HIS A 263 2.830 -4.038 7.481 1.00 15.00 H new ATOM 0 HE2 HIS A 263 4.693 -2.465 8.194 1.00 15.00 H new ATOM 462 N ASP A 264 2.582 2.201 6.746 1.00 15.00 N ATOM 463 CA ASP A 264 3.868 2.361 6.087 1.00 15.00 C ATOM 464 C ASP A 264 4.769 1.182 6.464 1.00 15.00 C ATOM 465 O ASP A 264 4.952 0.889 7.636 1.00 15.00 O ATOM 466 CB ASP A 264 4.495 3.693 6.523 1.00 15.00 C ATOM 467 CG ASP A 264 5.760 4.037 5.767 1.00 15.00 C ATOM 468 OD1 ASP A 264 6.716 3.244 5.813 1.00 15.00 O ATOM 469 OD2 ASP A 264 5.812 5.121 5.144 1.00 15.00 O1- ATOM 0 H ASP A 264 2.318 2.985 7.343 1.00 15.00 H new ATOM 0 HA ASP A 264 3.744 2.375 5.004 1.00 15.00 H new ATOM 0 HB2 ASP A 264 3.767 4.492 6.382 1.00 15.00 H new ATOM 0 HB3 ASP A 264 4.718 3.650 7.589 1.00 15.00 H new ATOM 474 N PRO A 265 5.304 0.452 5.487 1.00 15.00 N ATOM 475 CA PRO A 265 6.117 -0.734 5.748 1.00 15.00 C ATOM 476 C PRO A 265 7.500 -0.424 6.280 1.00 15.00 C ATOM 477 O PRO A 265 8.208 -1.316 6.747 1.00 15.00 O ATOM 478 CB PRO A 265 6.206 -1.433 4.396 1.00 15.00 C ATOM 479 CG PRO A 265 5.235 -0.721 3.514 1.00 15.00 C ATOM 480 CD PRO A 265 5.134 0.670 4.050 1.00 15.00 C ATOM 0 HA PRO A 265 5.663 -1.344 6.529 1.00 15.00 H new ATOM 0 HB2 PRO A 265 7.217 -1.378 3.992 1.00 15.00 H new ATOM 0 HB3 PRO A 265 5.955 -2.490 4.483 1.00 15.00 H new ATOM 0 HG2 PRO A 265 5.578 -0.716 2.480 1.00 15.00 H new ATOM 0 HG3 PRO A 265 4.263 -1.215 3.525 1.00 15.00 H new ATOM 0 HD2 PRO A 265 5.906 1.322 3.642 1.00 15.00 H new ATOM 0 HD3 PRO A 265 4.173 1.129 3.817 1.00 15.00 H new ATOM 488 N ARG A 266 7.905 0.819 6.162 1.00 15.00 N ATOM 489 CA ARG A 266 9.169 1.253 6.719 1.00 15.00 C ATOM 490 C ARG A 266 9.012 1.414 8.212 1.00 15.00 C ATOM 491 O ARG A 266 9.976 1.622 8.947 1.00 15.00 O ATOM 492 CB ARG A 266 9.565 2.565 6.089 1.00 15.00 C ATOM 493 CG ARG A 266 10.998 2.982 6.367 1.00 15.00 C ATOM 494 CD ARG A 266 12.011 1.984 5.830 1.00 15.00 C ATOM 495 NE ARG A 266 13.385 2.433 6.051 1.00 15.00 N ATOM 496 CZ ARG A 266 14.461 1.753 5.675 1.00 15.00 C ATOM 497 NH1 ARG A 266 14.330 0.560 5.110 1.00 15.00 N1+ ATOM 498 NH2 ARG A 266 15.671 2.260 5.879 1.00 15.00 N ATOM 0 H ARG A 266 7.378 1.550 5.685 1.00 15.00 H new ATOM 0 HA ARG A 266 9.947 0.517 6.516 1.00 15.00 H new ATOM 0 HB2 ARG A 266 9.422 2.495 5.011 1.00 15.00 H new ATOM 0 HB3 ARG A 266 8.895 3.345 6.450 1.00 15.00 H new ATOM 0 HG2 ARG A 266 11.182 3.958 5.918 1.00 15.00 H new ATOM 0 HG3 ARG A 266 11.138 3.094 7.442 1.00 15.00 H new ATOM 0 HD2 ARG A 266 11.862 1.019 6.314 1.00 15.00 H new ATOM 0 HD3 ARG A 266 11.844 1.835 4.763 1.00 15.00 H new ATOM 0 HE ARG A 266 13.525 3.326 6.524 1.00 15.00 H new ATOM 0 HH11 ARG A 266 13.401 0.164 4.964 1.00 15.00 H new ATOM 0 HH12 ARG A 266 15.158 0.039 4.822 1.00 15.00 H new ATOM 0 HH21 ARG A 266 15.773 3.172 6.325 1.00 15.00 H new ATOM 0 HH22 ARG A 266 16.498 1.738 5.590 1.00 15.00 H new ATOM 574 N ASP B 211 -3.648 -4.748 -7.611 1.00 15.00 N ATOM 575 CA ASP B 211 -4.564 -5.866 -7.796 1.00 15.00 C ATOM 576 C ASP B 211 -5.548 -6.055 -6.618 1.00 15.00 C ATOM 577 O ASP B 211 -6.555 -6.745 -6.789 1.00 15.00 O ATOM 578 CB ASP B 211 -3.800 -7.177 -7.994 1.00 15.00 C ATOM 579 CG ASP B 211 -3.060 -7.250 -9.311 1.00 15.00 C ATOM 580 OD1 ASP B 211 -3.721 -7.377 -10.363 1.00 15.00 O ATOM 581 OD2 ASP B 211 -1.812 -7.233 -9.296 1.00 15.00 O1- ATOM 0 HA ASP B 211 -5.141 -5.618 -8.687 1.00 15.00 H new ATOM 0 HB2 ASP B 211 -3.087 -7.300 -7.178 1.00 15.00 H new ATOM 0 HB3 ASP B 211 -4.501 -8.010 -7.933 1.00 15.00 H new ATOM 586 N PRO B 212 -5.289 -5.514 -5.394 1.00 15.00 N ATOM 587 CA PRO B 212 -6.186 -5.685 -4.269 1.00 15.00 C ATOM 588 C PRO B 212 -7.190 -4.541 -4.189 1.00 15.00 C ATOM 589 O PRO B 212 -6.947 -3.455 -4.704 1.00 15.00 O ATOM 590 CB PRO B 212 -5.223 -5.636 -3.088 1.00 15.00 C ATOM 591 CG PRO B 212 -4.225 -4.662 -3.467 1.00 15.00 C ATOM 592 CD PRO B 212 -4.144 -4.680 -4.975 1.00 15.00 C ATOM 0 HA PRO B 212 -6.784 -6.595 -4.320 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -5.735 -5.342 -2.172 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -4.774 -6.612 -2.903 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -4.497 -3.670 -3.107 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -3.259 -4.907 -3.026 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -4.213 -3.674 -5.389 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -3.199 -5.102 -5.317 1.00 15.00 H new ATOM 600 N GLY B 213 -8.284 -4.758 -3.493 1.00 15.00 N ATOM 601 CA GLY B 213 -9.283 -3.724 -3.383 1.00 15.00 C ATOM 602 C GLY B 213 -8.995 -2.843 -2.194 1.00 15.00 C ATOM 603 O GLY B 213 -8.284 -3.255 -1.273 1.00 15.00 O ATOM 0 H GLY B 213 -8.501 -5.626 -3.003 1.00 15.00 H new ATOM 0 HA2 GLY B 213 -9.298 -3.125 -4.293 1.00 15.00 H new ATOM 0 HA3 GLY B 213 -10.271 -4.173 -3.281 1.00 15.00 H new ATOM 621 N PRO B 215 -9.512 -0.676 1.234 1.00 15.00 N ATOM 622 CA PRO B 215 -10.162 -1.021 2.495 1.00 15.00 C ATOM 623 C PRO B 215 -10.996 0.111 3.093 1.00 15.00 C ATOM 624 O PRO B 215 -10.607 1.276 3.097 1.00 15.00 O ATOM 625 CB PRO B 215 -8.952 -1.319 3.416 1.00 15.00 C ATOM 626 CG PRO B 215 -7.741 -1.210 2.543 1.00 15.00 C ATOM 627 CD PRO B 215 -8.131 -0.263 1.455 1.00 15.00 C ATOM 0 HA PRO B 215 -10.871 -1.839 2.368 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -8.904 -0.609 4.242 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -9.030 -2.314 3.855 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -6.884 -0.836 3.103 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -7.458 -2.182 2.138 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -8.053 0.779 1.764 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -7.515 -0.378 0.563 1.00 15.00 H new ATOM 635 N PHE B 216 -12.167 -0.262 3.591 1.00 15.00 N ATOM 636 CA PHE B 216 -13.018 0.650 4.343 1.00 15.00 C ATOM 637 C PHE B 216 -12.805 0.414 5.831 1.00 15.00 C ATOM 638 O PHE B 216 -13.503 0.975 6.675 1.00 15.00 O ATOM 639 CB PHE B 216 -14.492 0.433 3.987 1.00 15.00 C ATOM 640 CG PHE B 216 -14.828 0.754 2.560 1.00 15.00 C ATOM 641 CD1 PHE B 216 -14.734 -0.216 1.574 1.00 15.00 C ATOM 642 CD2 PHE B 216 -15.247 2.025 2.207 1.00 15.00 C ATOM 643 CE1 PHE B 216 -15.050 0.076 0.263 1.00 15.00 C ATOM 644 CE2 PHE B 216 -15.564 2.324 0.896 1.00 15.00 C ATOM 645 CZ PHE B 216 -15.465 1.349 -0.076 1.00 15.00 C ATOM 0 H PHE B 216 -12.552 -1.201 3.486 1.00 15.00 H new ATOM 0 HA PHE B 216 -12.753 1.676 4.088 1.00 15.00 H new ATOM 0 HB2 PHE B 216 -14.754 -0.606 4.187 1.00 15.00 H new ATOM 0 HB3 PHE B 216 -15.108 1.049 4.642 1.00 15.00 H new ATOM 0 HD1 PHE B 216 -14.409 -1.212 1.835 1.00 15.00 H new ATOM 0 HD2 PHE B 216 -15.327 2.791 2.964 1.00 15.00 H new ATOM 0 HE1 PHE B 216 -14.973 -0.689 -0.496 1.00 15.00 H new ATOM 0 HE2 PHE B 216 -15.889 3.320 0.632 1.00 15.00 H new ATOM 0 HZ PHE B 216 -15.712 1.581 -1.101 1.00 15.00 H new